5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 510246
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1c(C)[nH]c(=O)[nH]c1=O)CC1CCC1
• InChI: InChI=1S/C19H28N4O3/c1-13-15(16(24)21-18(26)20-13)11-22-9-7-19(12-22)6-3-8-23(17(19)25)10-14-4-2-5-14/h14H,2-12H2,1H3,(H2,20,21,24,26)
• InChIKey: KBTXRKUSAYFTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]methyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.100761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0300064
• LogD (pH = 7.4): -1.7234826
• Log P: -0.10775152
• 摩尔折射率: 98.8029 cm^3
• 极化性: 37.754013 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4